return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Vibrations > Scale Factors > Scale factor uncertainty

Vibrational frequency scaling factors


Calculated vibrational frequencies ("theory" in table) are calculated at B3LYP/cc-pVQZ
Scale factor How many Source
Molecules Vibrations
0.969 ± 0.021 115 344 cccbdb
Jump to histogram
Formula Name Mode Symmetry Frequency Count
Theory Experiment ratio molecules vibrations
H2 Hydrogen diatomic 1 Σg 4416 4401 0.997 1 1
LiH Lithium Hydride 1 Σ 1407 1405 0.999 2 2
Li2 Lithium diatomic 1 Σg 346 351 1.017 3 3
NaH sodium hydride 1 Σ 1158 1172 1.012 4 4
Na2 Sodium diatomic 1 Σg 161 159 0.991 5 5
BeH beryllium monohydride 1 Σ 2066 2061 0.998 6 6
BH Boron monohydride 1 Σ 2350 2367 1.007 7 7
AlH aluminum monohydride 1 Σ 1645 1682 1.023 8 8
CH Methylidyne 1 Σ 3048 3145 1.032 9 9
C2 Carbon diatomic 1 Σg 1875 1855 0.989 10 10
SiH Silylidyne 1 Σ 2022 2043 1.010 11 11
NH Imidogen 1 Σ 3298 3314 1.005 12 12
CN Cyano radical 1 Σ 2154 2069 0.960 13 13
N2 Nitrogen diatomic 1 Σg 2448 2359 0.964 14 14
PH phosphorus monohydride 1 Σ 2354 2415 1.026 15 15
PN Phosphorus mononitride 1 Σ 1404 1337 0.952 16 16
P2 Phosphorus diatomic 1 Σg 808 781 0.967 17 17
LiO lithium oxide 1 Σ 821 815 0.993 18 18
BeO beryllium oxide 1 Σ 1554 1457 0.938 19 19
BO boron monoxide 1 Σ 1921 1885 0.981 20 20
CO Carbon monoxide 1 Σ 2214 2170 0.980 21 21
NaO sodium monoxide 1 Σ 481 492 1.023 22 22
MgO magnesium oxide 1 Σ 826 785 0.951 23 23
SiO Silicon monoxide 1 Σ 1260 1242 0.986 24 24
HS Mercapto radical 1 Σ 2666 2696 1.011 25 25
BeS beryllium sulfide 1 Σ 1012 998 0.986 26 26
CS carbon monosulfide 1 Σ 1305 1285 0.984 27 27
SO Sulfur monoxide 1 Σ 1153 1151 0.998 28 28
    1 Σ 1152 1069 0.928 28 29
MgS magnesium sulfide 1 Σ 527 529 1.003 29 30
SiS silicon monosulfide 1 Σ 744 750 1.007 30 31
S2 Sulfur diatomic 1 Σg 713 726 1.017 31 32
HF Hydrogen fluoride 1 Σ 4086 4138 1.013 32 33
LiF lithium fluoride 1 Σ 911 911 1.000 33 34
CF Fluoromethylidyne 1 Σ 1297 1308 1.009 34 35
F2 Fluorine diatomic 1 Σg 1045 917 0.877 35 36
NaF sodium fluoride 1 Σ 525 536 1.021 36 37
AlF Aluminum monofluoride 1 Σ 777 802 1.032 37 38
SiF silicon monofluoride 1 Σ 829 857 1.034 38 39
SF Monosulfur monofluoride 1 Σ 824 838 1.017 39 40
HCl Hydrogen chloride 1 Σ 2934 2991 1.020 40 41
LiCl lithium chloride 1 Σ 642 643 1.002 41 42
BCl boron monochloride 1 Σ 818 840 1.027 42 43
ClF Chlorine monofluoride 1 Σ 787 783 0.996 43 44
NaCl Sodium Chloride 1 Σ 356 365 1.024 44 45
AlCl Aluminum monochloride 1 Σ 455 482 1.060 45 46
SCl sulfur monochloride 1 Σ 560 577 1.031 46 47
Cl2 Chlorine diatomic 1 Σg 539 560 1.039 47 48
BeH2 beryllium dihydride 2 Σu 2261 2159 0.955 48 49
    3 Πu 727 698 0.960 48 50
MgH2 magnesium dihydride 2 Σu 1639 1572 0.959 49 51
    3 Πu 437 440 1.007 49 52
SiH2 silicon dihydride 1 A1 2043 1996 0.977 50 53
    2 A1 1023 999 0.977 50 54
    3 B2 2043 1993 0.976 50 55
HCN Hydrogen cyanide 1 Σ 3440 3312 0.963 51 56
    2 Σ 2202 2089 0.949 51 57
    3 Π 762 712 0.935 51 58
HNC hydrogen isocyanide 1 Σ 3802 3653 0.961 52 59
    2 Σ 2107 2029 0.963 52 60
    3 Π 473 477 1.009 52 61
HCP HCP 1 Σ 3348 3217 0.961 53 62
    2 Σ 1343 1278 0.952 53 63
    3 Π 721 674 0.935 53 64
HPO HPO 1 A' 2085 2095 1.005 54 65
    2 A' 1223 1188 0.971 54 66
    3 A' 1004 986 0.982 54 67
H2O Water 1 A1 3806 3657 0.961 55 68
    2 A1 1635 1595 0.976 55 69
    3 B2 3907 3756 0.961 55 70
LiOH lithium hydroxide 1 Σ 3998 3688 0.922 56 71
    2 Σ 963 871 0.904 56 72
    3 Π 355 257 0.723 56 73
HBO Boron hydride oxide 1 Σ 2893 2850 0.985 57 74
    2 Σ 1869 1826 0.977 57 75
    3 Π 776 756 0.975 57 76
HNO Nitrosyl hydride 1 A' 2846 2684 0.943 58 77
    2 A' 1667 1565 0.939 58 78
    3 A' 1566 1501 0.958 58 79
HO2 Hydroperoxy radical 1 A' 3600 3436 0.954 59 80
    2 A' 1436 1392 0.969 59 81
    3 A' 1165 1098 0.942 59 82
NaOH sodium hydroxide 1 Σ 3950 3637 0.921 60 83
    2 Σ 565 540 0.956 60 84
    3 Π 133 300 2.255 60 85
H2S Hydrogen sulfide 1 A1 2683 2615 0.975 61 86
    2 A1 1211 1183 0.977 61 87
    3 B2 2696 2626 0.974 61 88
HBS hydrogen boron sulfide 1 Σ 2838 2736 0.964 62 89
    2 Σ 1188 1172 0.987 62 90
HCF Fluoromethylene 1 A' 2761 2643 0.957 63 91
    2 A' 1440 1403 0.974 63 92
    3 A' 1200 1189 0.990 63 93
HOF Hypofluorous acid 1 A' 3731 3537 0.948 64 94
    2 A' 1409 1393 0.988 64 95
    3 A' 983 886 0.902 64 96
HOCl hypochlorous acid 1 A' 3771 3609 0.957 65 97
    2 A' 1264 1239 0.980 65 98
    3 A' 738 724 0.982 65 99
BH3 boron trihydride 2 A2" 1161 1148 0.988 66 100
    3 E' 2690 2602 0.967 66 101
    4 E' 1206 1197 0.992 66 102
AlH3 aluminum trihydride 1 A1' 1943 1900 0.978 67 103
    2 A2" 712 698 0.980 67 104
    3 E' 1949 1883 0.966 67 105
    4 E' 800 783 0.979 67 106
C2H2 Acetylene 1 Σg 3509 3374 0.962 68 107
    2 Σg 2068 1974 0.954 68 108
    3 Σu 3410 3289 0.964 68 109
    4 Πg 657 612 0.931 68 110
    5 Πu 767 730 0.951 68 111
SiH3 Silyl radical 1 A1 2195 2136 0.973 69 112
    2 A1 766 728 0.950 69 113
    3 E 2233 2185 0.978 69 114
    4 E 938 922 0.983 69 115
NH3 Ammonia 1 A1 3464 3337 0.963 70 116
    2 A1 1054 950 0.902 70 117
    3 E 3581 3444 0.962 70 118
    4 E 1671 1627 0.974 70 119
PH3 Phosphine 1 A1 2385 2323 0.974 71 120
    2 A1 1019 992 0.974 71 121
    3 E 2391 2328 0.974 71 122
    4 E 1139 1118 0.981 71 123
H2CO Formaldehyde 1 A1 2879 2782 0.966 72 124
    2 A1 1821 1746 0.959 72 125
    3 A1 1535 1500 0.977 72 126
    4 B1 1203 1167 0.970 72 127
    5 B2 2934 2843 0.969 72 128
    6 B2 1269 1249 0.984 72 129
H2O2 Hydrogen peroxide 1 A 3767 3599 0.955 73 130
    2 A 1439 1402 0.975 73 131
    3 A 950 877 0.923 73 132
    4 A 379 371 0.978 73 133
    5 B 3765 3608 0.958 73 134
    6 B 1327 1266 0.954 73 135
H2CS Thioformaldehyde 1 A1 3061 2971 0.971 74 136
    2 A1 1494 1456 0.974 74 137
    3 A1 1087 1059 0.974 74 138
    4 B1 1030 990 0.961 74 139
    5 B2 3142 3025 0.963 74 140
    6 B2 1005 991 0.986 74 141
H2S2 Disulfane 1 A 2619 2556 0.976 75 142
    2 A 889 882 0.992 75 143
    3 A 501 515 1.027 75 144
    4 A 431 417 0.969 75 145
    5 B 2621 2559 0.976 75 146
    6 B 890 878 0.986 75 147
CH4 Methane 1 A1 3027 2917 0.964 76 148
    2 E 1559 1534 0.984 76 149
    3 T2 3129 3019 0.965 76 150
    4 T2 1342 1306 0.973 76 151
SiH4 Silane 1 A1 2239 2187 0.977 77 152
    2 E 979 975 0.996 77 153
    3 T2 2242 2191 0.977 77 154
    4 T2 923 914 0.991 77 155
CH2NH Methanimine 1 A' 3429 3263 0.952 78 156
    2 A' 3105 3024 0.974 78 157
    3 A' 3010 2914 0.968 78 158
    4 A' 1712 1638 0.957 78 159
    5 A' 1493 1452 0.973 78 160
    6 A' 1370 1344 0.981 78 161
    7 A' 1074 1058 0.985 78 162
    8 A" 1166 1127 0.966 78 163
    9 A" 1104 1061 0.961 78 164
NH2OH hydroxylamine 1 A' 3814 3650 0.957 79 165
    1 A' 3816 3650 0.956 79 166
    2 A' 3439 3294 0.958 79 167
    2 A' 3440 3294 0.958 79 168
    3 A' 1667 1605 0.963 79 169
    3 A' 1666 1605 0.963 79 170
    4 A' 1398 1353 0.968 79 171
    4 A' 1398 1353 0.968 79 172
    5 A' 1148 1115 0.972 79 173
    5 A' 1147 1115 0.972 79 174
    6 A' 930 895 0.963 79 175
    6 A' 929 895 0.963 79 176
    7 A" 3515 3359 0.956 79 177
    7 A" 3516 3359 0.955 79 178
    8 A" 1329 1295 0.974 79 179
    8 A" 1328 1295 0.974 79 180
    9 A" 414 386 0.933 79 181
    9 A" 411 386 0.939 79 182
CH3F Methyl fluoride 1 A1 3029 2930 0.967 80 183
    2 A1 1488 1464 0.984 80 184
    3 A1 1050 1049 0.999 80 185
    4 E 3107 3006 0.968 80 186
    5 E 1494 1467 0.982 80 187
    6 E 1195 1182 0.989 80 188
SiH3F monofluorosilane 1 A1 2253 2206 0.979 81 189
    2 A1 996 990 0.994 81 190
    3 A1 861 872 1.012 81 191
    4 E 2257 2196 0.973 81 192
    5 E 967 956 0.988 81 193
    6 E 727 728 1.001 81 194
CH3Cl Methyl chloride 1 A1 3069 2966 0.967 82 195
    2 A1 1379 1355 0.982 82 196
    3 A1 715 732 1.024 82 197
    4 E 3163 3042 0.962 82 198
    5 E 1484 1455 0.980 82 199
    6 E 1027 1015 0.988 82 200
SiH3Cl chlorosilane 1 A1 2253 2201 0.977 83 201
    2 A1 954 949 0.995 83 202
    3 A1 532 551 1.036 83 203
    4 E 2263 2195 0.970 83 204
    5 E 960 954 0.994 83 205
    6 E 660 664 1.006 83 206
C2H4 Ethylene 1 Ag 3138 3026 0.964 84 207
    2 Ag 1690 1623 0.960 84 208
    3 Ag 1381 1342 0.972 84 209
    4 Au 1065 1023 0.960 84 210
    5 B1u 3125 2989 0.956 84 211
    6 B1u 1480 1444 0.976 84 212
    7 B2g 987 940 0.952 84 213
    8 B2u 3222 3105 0.964 84 214
    9 B2u 836 826 0.988 84 215
    10 B3g 3194 3086 0.966 84 216
    11 B3g 1246 1217 0.977 84 217
    12 B3u 979 949 0.969 84 218
N2H4 Hydrazine 1 A 3552 3398 0.957 85 219
    2 A 3460 3329 0.962 85 220
    3 A 1687 1642 0.973 85 221
    4 A 1329 1275 0.959 85 222
    5 A 1113 1076 0.967 85 223
    6 A 808 780 0.966 85 224
    7 A 440 377 0.856 85 225
    8 B 3558 3350 0.941 85 226
    9 B 3451 3314 0.960 85 227
    10 B 1676 1628 0.972 85 228
    11 B 1299 1275 0.982 85 229
    12 B 988 966 0.978 85 230
CH3OH Methyl alcohol 1 A' 3834 3681 0.960 86 231
    2 A' 3102 3000 0.967 86 232
    3 A' 2988 2844 0.952 86 233
    4 A' 1511 1477 0.978 86 234
    5 A' 1483 1455 0.981 86 235
    6 A' 1372 1345 0.980 86 236
    7 A' 1082 1060 0.980 86 237
    8 A' 1046 1033 0.988 86 238
    9 A" 3031 2960 0.977 86 239
    10 A" 1497 1477 0.987 86 240
    11 A" 1174 1165 0.992 86 241
    12 A" 296 200 0.675 86 242
CH3SH Methanethiol 1 A' 3133 3000 0.958 87 243
    2 A' 3051 2931 0.961 87 244
    3 A' 2672 2597 0.972 87 245
    4 A' 1489 1475 0.991 87 246
    5 A' 1359 1335 0.982 87 247
    6 A' 1097 1074 0.979 87 248
    7 A' 799 803 1.005 87 249
    8 A' 699 708 1.013 87 250
    9 A" 3134 3000 0.957 87 251
    10 A" 1476 1430 0.969 87 252
    11 A" 974 976 1.002 87 253
CH3NH2 methyl amine 1 A' 3498 3361 0.961 88 254
    2 A' 3054 2961 0.970 88 255
    3 A' 2964 2820 0.951 88 256
    4 A' 1664 1623 0.976 88 257
    5 A' 1499 1473 0.982 88 258
    6 A' 1461 1430 0.979 88 259
    7 A' 1173 1130 0.964 88 260
    8 A' 1055 1044 0.989 88 261
    9 A' 831 780 0.938 88 262
    10 A" 3571 3427 0.960 88 263
    11 A" 3088 2985 0.967 88 264
    12 A" 1518 1485 0.978 88 265
    13 A" 1347 1335 0.991 88 266
    14 A" 975     88 267
    15 A" 299 268 0.895 88 268
CH3PH2 Methyl phosphine 1 A 3124 3000 0.960 89 269
    2 A 3040 2938 0.966 89 270
    3 A 2373 2297 0.968 89 271
    4 A 1474 1450 0.984 89 272
    5 A 1328 1238 0.932 89 273
    6 A 1118 1086 0.972 89 274
    7 A 995 977 0.982 89 275
    8 A 739 740 1.001 89 276
    9 A 669 677 1.011 89 277
    10 A 3110 2992 0.962 89 278
    11 A 2377 2312 0.973 89 279
    12 A 1480 1450 0.980 89 280
    13 A 1036 1017 0.982 89 281
    15 A 229 207 0.905 89 282
B2H6 Diborane 1 Ag 2619 2530 0.966 90 283
    2 Ag 2176 2088 0.959 90 284
    3 Ag 1206 1183 0.981 90 285
    4 Ag 801 790 0.987 90 286
    5 Au 851 833 0.979 90 287
    6 B1g 2692 2596 0.964 90 288
    7 B1g 942 915 0.972 90 289
    8 B1u 1992 1930 0.969 90 290
    9 B1u 992 973 0.981 90 291
    10 B2g 1859 1760 0.947 90 292
    11 B2g 894 860 0.962 90 293
    12 B2u 2707 2609 0.964 90 294
    13 B2u 956 949 0.992 90 295
    14 B2u 364 369 1.011 90 296
    15 B3g 1022 1020 0.998 90 297
    16 B3u 2606 2520 0.967 90 298
    17 B3u 1716 1603 0.934 90 299
    18 B3u 1199 1172 0.978 90 300
C2H6 Ethane 1 A1g 3026 2954 0.976 91 301
    2 A1g 1423 1388 0.976 91 302
    3 A1g 996 995 0.999 91 303
    4 A1u 303 289 0.954 91 304
    5 A2u 3027 2896 0.957 91 305
    6 A2u 1412 1379 0.976 91 306
    7 Eg 3070 2969 0.967 91 307
    8 Eg 1503 1468 0.977 91 308
    9 Eg 1222 1190 0.974 91 309
    10 Eu 3095 2985 0.965 91 310
    11 Eu 1506 1469 0.975 91 311
    12 Eu 826 822 0.995 91 312
Si2H6 disilane 1 A1g 2220 2152 0.970 92 313
    2 A1g 928 909 0.980 92 314
    3 A1g 422 434 1.028 92 315
    4 A1u 140 131 0.937 92 316
    5 A2u 2211 2154 0.974 92 317
    6 A2u 855 844 0.986 92 318
    7 Eg 2217 2155 0.972 92 319
    8 Eg 946 929 0.982 92 320
    9 Eg 634 625 0.985 92 321
    10 Eu 2227 2179 0.978 92 322
    11 Eu 961 940 0.978 92 323
    12 Eu 376 379 1.008 92 324

How do we calculate the scaling factor? 2015 08 03 12:34

Histogram of vibrational frequency ratios

Ratios greater than 1.35 are in the 1.35 bin. Ratios less than 0.7 are in the 0.7 bin.

40 160 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 140 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 120 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 100 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 80 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 60 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1
40 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1
0.70 0.75 0.80 0.85 0.90 0.95 1.00 1.05 1.10 1.15 1.20 1.25 1.30 1.35
Ratio of experimental frequency to calculated frequency